高等学校化学学报

高等学校化学学报

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二氧化钛(TiO2)表面能的理论研究

魏志钢1,2, 张红星1, 李前树2, Lewis James P.3   

    1. 吉林大学理论化学研究所, 理论化学计算国家重点实验室, 长春 130023;
    2. 北京理工大学化工与材料学院, 北京 100081;
    3. Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, USA
  • 收稿日期:2006-11-13 修回日期:1900-01-01 出版日期:2008-04-10 发布日期:2008-04-10
  • 通讯作者: 张红星

Theoretical Study on the Surface Energy of TiO2 Rutile(110)

WEI Zhi-Gang1,2, ZHANG Hong-Xing1*, LI Qian-Shu2, LEWIS James P.3   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. School of Chemical Engineering and Materials Science, Beijing Institute of Technology, Beijing 100081, China;
    3. Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, USA
  • Received:2006-11-13 Revised:1900-01-01 Online:2008-04-10 Published:2008-04-10
  • Contact: ZHANG Hong-Xing

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摘要： 用密度泛函理论和虚拟原子轨道方法对二氧化钛-金红石(TiO2)(110)表面的表面能进行了理论计算. 结果表明, 二氧化钛的表面能与表面缺陷的百分率相关. 完整的表面具有最低的表面能, 表面能随着表面缺陷百分率的增大而升高, 这与自然环境下二氧化钛-金红石(TiO2)具有规整的(110)表面一致. 在光催化实验中利用二氧化钛表面的缺陷作催化剂需要考虑到表面的稳定性. 另一方面, 在完整的表面五配位Ti4+上填加氧原子与表面作用时, 表面能起初变化很小, 直到50%的五配位Ti4+被填充后表面能才开始升高.

关键词: 二氧化钛-金红石(TiO2)(110)表面, 表面能, 缺陷表面, 火球程序

Abstract: The density functional theory and pseudopotential method were employed to investigate the TiO2 rutile(110) surface energy corresponding to the defect concentration. It is shown that the surface energy is dependent on the defect percentage, i.e., the zero defect surface possesses the lowest surface energy and the 100.0% defect surface possesses the highest surface energy. On the other hand, when we added O atoms to the fivefold-coordinate Ti4+ sites of the perfect surface with a defect below 50%, there is little change of the surface energy, although the perfect surface still has the lowest surface energy. When we added more O atoms to these sites, the surface energy becomes higher.

Key words: TiO2 Rutile(110) surface, Surface energy, Defect surface, Fireball program

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